CID 56843502

Brn 4601726

Structural Information

Molecular Formula
C34H49NO3
SMILES
C[C@@]12CCC(C(C1=CC[C@H]2C3=COC=C3)(C)CNCCC4=CC=CC=C4)[C@]5(CC[C@H](C([C@@H]5CO)(C)C)O)C
InChI
InChI=1S/C34H49NO3/c1-31(2)29(21-36)33(4,18-14-30(31)37)28-13-17-32(3)26(25-16-20-38-22-25)11-12-27(32)34(28,5)23-35-19-15-24-9-7-6-8-10-24/h6-10,12,16,20,22,26,28-30,35-37H,11,13-15,17-19,21,23H2,1-5H3/t26-,28?,29-,30+,32-,33+,34?/m0/s1
InChIKey
FGJASKZRHRDVAG-ZNFYBZHWSA-N
Compound name
(1R,3R,4R)-4-[(1R,7aS)-1-(furan-3-yl)-4,7a-dimethyl-4-[(2-phenylethylamino)methyl]-2,5,6,7-tetrahydro-1H-inden-5-yl]-3-(hydroxymethyl)-2,2,4-trimethylcyclohexan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.3712 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.37848 226.6
[M+Na]+ 542.36042 230.4
[M-H]- 518.36392 236.8
[M+NH4]+ 537.40502 242.0
[M+K]+ 558.33436 224.3
[M+H-H2O]+ 502.36846 218.7
[M+HCOO]- 564.36940 237.1
[M+CH3COO]- 578.38505 232.8
[M+Na-2H]- 540.34587 222.3
[M]+ 519.37065 224.1
[M]- 519.37175 224.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.